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 Topic > Chemoinformatics
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9 projects in result set.
0. CHNOSZ - A package for thermodynamic modeling in geochemistry and biochemistry,
with functions for equilibrium activity diagrams and chemical affinities of reactions,
supported by an extensive thermodynamic database and group additivity for proteins.
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- Development Status : 4 - Beta [Filter]
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- License : OSI Approved : GNU General Public License (GPL) [Filter]
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Activity Percentile: 57.14
Registered: 2011-05-13 20:48 |
1. fingerprint - Read and handle molecular fingerprint data generated by various cheminformatics tools. The package reads in a variety of formats and implements multiple similarity and dissimilarity metrics.
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- Development Status : 5 - Production/Stable [Filter]
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Registered: 2008-10-21 19:34 |
2. QSAR Data Sets - Molecular descriptors and outcomes for several public domain data sets
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- Topic : Machine Learning : Model Selection and Validation [Filter]
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Registered: 2010-09-19 03:40 |
3. hyperSpec - hyperSpec is a R package to handle hyperspectral data, i.e. spectra plus further information such as spatial location, time, concentrations, etc.
Such data are frequently encountered in Raman, IR, NIR, UV/VIS, NMR, mass spectroscopy, AAS / AES, ...
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- License : OSI Approved : GNU Lesser General Public License (LGPL) [Filter]
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Registered: 2009-02-23 09:27 |
4. inspectr - Handling and analysis of Vis-NIR spectra, especially for soil science.
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- Development Status : 4 - Beta [Filter]
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Registered: 2011-06-08 03:22 |
5. Toolbox for chemoinformatics - Basic tools for chemoinformatics, including manipulations with chemical structures, reading/writing files, computing descriptors, building SAR/QSAR/QSPR models, predicting properties of chemical compounds, etc.
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- Development Status : 2 - Pre-Alpha [Filter]
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Registered: 2012-10-01 20:42 |
6. chemosensors - This package introduces a software tool that allows for the design of synthetic experiments in machine olfaction.
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Registered: 2012-01-19 14:28 |
7. OrgMassSpecR: Organic Mass Spectrometry - Organic/biological mass spectrometry data analysis. The development version of OrgMassSpecR is on GitHub (https://github.com/OrgMassSpec) and the stable version is on CRAN (https://cran.r-project.org/). The R-Forge repository is an archive.
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Registered: 2009-04-28 20:04 |
8. seacarb - seacarb is an R package that calculates various parameters of the carbonate system in seawater. The package is available on CRAN and it is used in several large international programs like EUROTHROPH, CARBOOCEAN and EPOCA.
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- Development Status : 6 - Mature [Filter]
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Registered: 2008-12-24 09:50 |
